Interface of graphane with copper : a van der Waals density-functional study

Buonocore, Francesco, Capasso, Andrea, & Lisi, Nicola (2014) Interface of graphane with copper : a van der Waals density-functional study. Materials Research Express, 1(1), 015608-1.

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Abstract

Various forms of hydrogenated graphene have been produced to date by several groups, while the synthesis of pure graphane has not been achieved yet. The study of the interface between graphane, in all its possible hydrogenation configurations, and catalyst metal surfaces can be pivotal to assess the feasibility of direct CVD growth methods for this material. We investigated the adhesion of graphane to a Cu(111) surface by adopting the vdW-DF2-C09 exchange-correlation functional, which is able to describe dispersion forces. The results are further compared with the PBE and the LDA exchange-correlation functionals. We calculated the most stable geometrical configurations of the slab/graphane interface and evaluated how graphane's geometrical parameters are modified. We show that dispersion forces play an important role in the slab/graphane adhesion. Band structure calculations demonstrated that in the presence of the interaction with copper, the band gap of graphane is not only preserved, but also enlarged, and this increase can be attributed to the electronic charge accumulated at the interface. We calculated a substantial energy barrier at the interface, suggesting that CVD graphane films might act as reliable and stable insulating thin coatings, or also be used to form compound layers in conjunction with metals and semiconductors.

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ID Code: 77596
Item Type: Journal Article
Refereed: Yes
Keywords: density functional theory, hydrogenated graphene, copper, CVD
DOI: 10.1088/2053-1591/1/1/015608
ISSN: 2053-1591
Subjects: Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Condensed Matter Modelling and Density Functional Theory (020403)
Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Surfaces and Structural Properties of Condensed Matter (020406)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 IOP Publishing Ltd
Deposited On: 12 Oct 2014 23:46
Last Modified: 03 Nov 2015 18:02

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